butyl naphthalen-1-yl sulfate

C14H16O4S — CID 154488689

IUPACbutyl naphthalen-1-yl sulfate
SMILESCCCCOS(=O)(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H16O4S/c1-2-3-11-17-19(15,16)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
InChIKeyMEUGTQJOEVRWET-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.28
Rot. Bonds6

About butyl naphthalen-1-yl sulfate

butyl naphthalen-1-yl sulfate (PubChem CID 154488689) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is butyl naphthalen-1-yl sulfate.

Molecular Properties

Compound Namebutyl naphthalen-1-yl sulfate
PubChem CID154488689
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namebutyl naphthalen-1-yl sulfate
SMILESCCCCOS(=O)(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H16O4S/c1-2-3-11-17-19(15,16)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
InChIKeyMEUGTQJOEVRWET-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxynaphthalene
CID 13262700
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
CID 57352872
CID 57352872
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
tetracosyl naphthalene-1-sulfonate
CID 158617627
naphthalen-1-yl sulfamate
CID 25056076
1-fluorosulfonyloxynaphthalene
CID 14897549
1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
CID 174257526
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662

Frequently Asked Questions

What is the IUPAC name of butyl naphthalen-1-yl sulfate?
The IUPAC name of butyl naphthalen-1-yl sulfate (CID 154488689) is butyl naphthalen-1-yl sulfate.
What is the SMILES notation for butyl naphthalen-1-yl sulfate?
The canonical SMILES for butyl naphthalen-1-yl sulfate is CCCCOS(=O)(=O)Oc1cccc2ccccc12.
What is the InChIKey of butyl naphthalen-1-yl sulfate?
The InChIKey is MEUGTQJOEVRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-2-3-11-17-19(15,16)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3.
What are the key properties of butyl naphthalen-1-yl sulfate?
butyl naphthalen-1-yl sulfate has a molecular weight of 280.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl naphthalen-1-yl sulfate is sourced from PubChem (CID 154488689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).